FMO DATABASE

FMODB ID: K3863

Calculation Name: 2QC7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QC7

Chain ID: A

ChEMBL ID:

UniProt ID: P30040

Base Structure: X-ray

Registration Date: 2023-03-13

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	224
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2542633.656705
FMO2-HF: Nuclear repulsion	2454737.976567
FMO2-HF: Total energy	-87895.680138
FMO2-MP2: Total energy	-88154.035451

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:33:VAL)

Summations of interaction energy for fragment #1(A:33:VAL)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-2.26	0.343	-0.014	-1.334	-1.255	0.007

Interaction energy analysis for fragmet #1(A:33:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.003

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	35	THR	0	-0.037	-0.006	3.538	-1.140	1.463	-0.014	-1.334	-1.255	0.007
4	A	36	LYS	1	0.765	0.861	6.425	0.351	0.351	0.000	0.000	0.000	0.000
5	A	37	GLY	0	0.060	0.026	7.943	0.137	0.137	0.000	0.000	0.000	0.000
6	A	38	ALA	0	0.001	0.017	9.088	0.049	0.049	0.000	0.000	0.000	0.000
7	A	39	LEU	0	0.003	-0.007	9.492	-0.144	-0.144	0.000	0.000	0.000	0.000
8	A	40	PRO	0	0.017	-0.003	7.830	0.138	0.138	0.000	0.000	0.000	0.000
9	A	41	LEU	0	-0.004	0.007	10.446	0.174	0.174	0.000	0.000	0.000	0.000
10	A	42	ASP	-1	-0.767	-0.865	13.239	-0.557	-0.557	0.000	0.000	0.000	0.000
11	A	43	THR	0	-0.007	-0.030	15.059	0.023	0.023	0.000	0.000	0.000	0.000
12	A	44	VAL	0	-0.036	-0.010	17.803	0.048	0.048	0.000	0.000	0.000	0.000
13	A	45	THR	0	-0.060	-0.048	15.112	0.029	0.029	0.000	0.000	0.000	0.000
14	A	46	PHE	0	0.026	-0.002	17.080	0.030	0.030	0.000	0.000	0.000	0.000
15	A	47	TYR	0	0.010	0.011	18.540	0.020	0.020	0.000	0.000	0.000	0.000
16	A	48	LYS	1	0.922	0.954	20.785	0.272	0.272	0.000	0.000	0.000	0.000
17	A	49	VAL	0	0.010	0.008	17.643	0.028	0.028	0.000	0.000	0.000	0.000
18	A	50	ILE	0	0.057	0.036	19.390	0.019	0.019	0.000	0.000	0.000	0.000
19	A	51	PRO	0	0.005	-0.002	22.543	0.015	0.015	0.000	0.000	0.000	0.000
20	A	52	LYS	1	0.793	0.898	22.809	0.250	0.250	0.000	0.000	0.000	0.000
21	A	53	SER	0	-0.010	0.003	21.781	0.006	0.006	0.000	0.000	0.000	0.000
22	A	54	LYS	1	0.819	0.906	24.162	0.155	0.155	0.000	0.000	0.000	0.000
23	A	55	PHE	0	0.047	0.021	23.872	0.005	0.005	0.000	0.000	0.000	0.000
24	A	56	VAL	0	0.035	0.014	18.648	-0.019	-0.019	0.000	0.000	0.000	0.000
25	A	57	LEU	0	-0.043	-0.027	17.871	0.022	0.022	0.000	0.000	0.000	0.000
26	A	58	VAL	0	-0.012	-0.001	15.759	-0.065	-0.065	0.000	0.000	0.000	0.000
27	A	59	LYS	1	0.798	0.889	9.262	1.162	1.162	0.000	0.000	0.000	0.000
28	A	60	PHE	0	0.001	0.001	13.368	-0.108	-0.108	0.000	0.000	0.000	0.000
29	A	61	ASP	-1	-0.724	-0.898	11.350	-0.636	-0.636	0.000	0.000	0.000	0.000
30	A	62	THR	0	-0.015	-0.011	10.606	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	63	GLN	0	-0.002	0.003	8.310	-0.355	-0.355	0.000	0.000	0.000	0.000
32	A	64	TYR	0	-0.029	-0.018	5.151	-0.039	-0.039	0.000	0.000	0.000	0.000
33	A	65	PRO	0	0.002	0.020	6.534	0.310	0.310	0.000	0.000	0.000	0.000
34	A	66	TYR	0	-0.034	-0.033	7.351	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	67	GLY	0	0.056	0.032	9.692	0.015	0.015	0.000	0.000	0.000	0.000
36	A	68	GLU	-1	-0.834	-0.920	12.223	-0.205	-0.205	0.000	0.000	0.000	0.000
37	A	69	LYS	1	0.946	0.958	13.623	0.180	0.180	0.000	0.000	0.000	0.000
38	A	70	GLN	0	0.070	0.038	6.424	0.168	0.168	0.000	0.000	0.000	0.000
39	A	71	ASP	-1	-0.867	-0.936	10.569	-0.208	-0.208	0.000	0.000	0.000	0.000
40	A	72	GLU	-1	-0.788	-0.879	11.577	-0.173	-0.173	0.000	0.000	0.000	0.000
41	A	73	PHE	0	0.004	0.006	9.586	0.051	0.051	0.000	0.000	0.000	0.000
42	A	74	LYS	1	0.796	0.883	7.118	0.203	0.203	0.000	0.000	0.000	0.000
43	A	75	ARG	1	0.787	0.866	10.392	0.179	0.179	0.000	0.000	0.000	0.000
44	A	76	LEU	0	0.019	0.000	13.662	0.034	0.034	0.000	0.000	0.000	0.000
45	A	77	ALA	0	0.032	0.034	11.295	0.036	0.036	0.000	0.000	0.000	0.000
46	A	78	GLU	-1	-0.856	-0.906	10.289	-0.154	-0.154	0.000	0.000	0.000	0.000
47	A	79	ASN	0	-0.047	-0.038	13.779	0.065	0.065	0.000	0.000	0.000	0.000
48	A	80	SER	0	-0.017	-0.001	15.238	0.018	0.018	0.000	0.000	0.000	0.000
49	A	81	ALA	0	-0.070	-0.042	15.352	0.024	0.024	0.000	0.000	0.000	0.000
50	A	82	SER	0	-0.052	-0.021	17.247	0.033	0.033	0.000	0.000	0.000	0.000
51	A	83	SER	0	-0.002	-0.019	20.739	0.013	0.013	0.000	0.000	0.000	0.000
52	A	84	ASP	-1	-0.916	-0.931	21.478	-0.185	-0.185	0.000	0.000	0.000	0.000
53	A	85	ASP	-1	-0.864	-0.936	22.633	-0.193	-0.193	0.000	0.000	0.000	0.000
54	A	86	LEU	0	-0.070	-0.035	19.547	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	87	LEU	0	0.022	0.023	15.764	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	88	VAL	0	-0.023	0.004	14.017	0.015	0.015	0.000	0.000	0.000	0.000
57	A	89	ALA	0	-0.024	-0.009	13.078	-0.070	-0.070	0.000	0.000	0.000	0.000
58	A	90	GLU	-1	-0.853	-0.948	7.820	-1.979	-1.979	0.000	0.000	0.000	0.000
59	A	91	VAL	0	-0.028	0.003	11.533	-0.057	-0.057	0.000	0.000	0.000	0.000
60	A	92	GLY	0	0.060	0.027	9.309	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	93	ILE	0	-0.039	-0.014	10.326	0.049	0.049	0.000	0.000	0.000	0.000
62	A	94	SER	0	-0.017	-0.020	12.097	0.000	0.000	0.000	0.000	0.000	0.000
63	A	95	ASP	-1	-0.797	-0.891	14.057	-0.145	-0.145	0.000	0.000	0.000	0.000
64	A	96	TYR	0	-0.054	-0.023	15.598	0.027	0.027	0.000	0.000	0.000	0.000
65	A	97	GLY	0	-0.012	-0.004	16.844	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	98	ASP	-1	-0.901	-0.936	16.703	-0.123	-0.123	0.000	0.000	0.000	0.000
67	A	99	LYS	1	0.884	0.925	16.851	0.183	0.183	0.000	0.000	0.000	0.000
68	A	100	LEU	0	0.031	0.007	11.478	-0.026	-0.026	0.000	0.000	0.000	0.000
69	A	101	ASN	0	0.009	0.006	12.558	0.026	0.026	0.000	0.000	0.000	0.000
70	A	102	MET	0	0.096	0.051	16.316	0.000	0.000	0.000	0.000	0.000	0.000
71	A	103	GLU	-1	-0.812	-0.898	18.795	-0.246	-0.246	0.000	0.000	0.000	0.000
72	A	104	LEU	0	-0.051	-0.024	16.730	0.012	0.012	0.000	0.000	0.000	0.000
73	A	105	SER	0	0.039	0.023	19.308	0.003	0.003	0.000	0.000	0.000	0.000
74	A	106	GLU	-1	-0.953	-0.974	20.875	-0.170	-0.170	0.000	0.000	0.000	0.000
75	A	107	LYS	1	0.784	0.885	23.100	0.210	0.210	0.000	0.000	0.000	0.000
76	A	108	TYR	0	-0.136	-0.103	21.564	0.011	0.011	0.000	0.000	0.000	0.000
77	A	109	LYS	1	1.017	0.998	23.227	0.133	0.133	0.000	0.000	0.000	0.000
78	A	110	LEU	0	-0.040	-0.001	19.661	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	111	ASP	-1	-0.837	-0.899	22.395	-0.168	-0.168	0.000	0.000	0.000	0.000
80	A	112	LYS	1	0.813	0.874	17.188	0.158	0.158	0.000	0.000	0.000	0.000
81	A	113	GLU	-1	-1.001	-0.993	19.298	-0.121	-0.121	0.000	0.000	0.000	0.000
82	A	114	SER	0	-0.014	-0.028	20.906	0.011	0.011	0.000	0.000	0.000	0.000
83	A	115	TYR	0	-0.084	0.002	15.123	-0.034	-0.034	0.000	0.000	0.000	0.000
84	A	116	PRO	0	-0.067	-0.051	14.205	0.031	0.031	0.000	0.000	0.000	0.000
85	A	117	VAL	0	0.040	0.010	16.017	0.049	0.049	0.000	0.000	0.000	0.000
86	A	118	PHE	0	-0.044	-0.013	15.221	-0.056	-0.056	0.000	0.000	0.000	0.000
87	A	119	TYR	0	0.019	0.004	19.305	0.044	0.044	0.000	0.000	0.000	0.000
88	A	120	LEU	0	-0.006	-0.011	20.916	-0.033	-0.033	0.000	0.000	0.000	0.000
89	A	121	PHE	0	-0.029	-0.009	20.587	0.022	0.022	0.000	0.000	0.000	0.000
90	A	122	ARG	1	0.904	0.928	24.390	0.152	0.152	0.000	0.000	0.000	0.000
91	A	123	ASP	-1	-0.820	-0.915	27.330	-0.150	-0.150	0.000	0.000	0.000	0.000
92	A	124	GLY	0	-0.021	0.000	26.413	0.010	0.010	0.000	0.000	0.000	0.000
93	A	125	ASP	-1	-0.819	-0.887	27.457	-0.162	-0.162	0.000	0.000	0.000	0.000
94	A	126	PHE	0	0.036	0.006	23.163	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	127	GLU	-1	-0.864	-0.910	26.501	-0.173	-0.173	0.000	0.000	0.000	0.000
96	A	128	ASN	0	-0.107	-0.051	28.918	0.014	0.014	0.000	0.000	0.000	0.000
97	A	129	PRO	0	-0.034	0.016	24.428	0.001	0.001	0.000	0.000	0.000	0.000
98	A	130	VAL	0	0.053	0.019	26.470	0.007	0.007	0.000	0.000	0.000	0.000
99	A	131	PRO	0	0.013	0.021	24.070	-0.023	-0.023	0.000	0.000	0.000	0.000
100	A	132	TYR	0	-0.028	-0.016	21.226	0.025	0.025	0.000	0.000	0.000	0.000
101	A	133	THR	0	0.000	-0.010	23.315	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	134	GLY	0	0.007	0.006	24.445	0.018	0.018	0.000	0.000	0.000	0.000
103	A	135	ALA	0	0.023	0.008	22.563	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	136	VAL	0	0.014	0.022	16.984	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	137	LYS	1	0.934	0.968	18.316	0.117	0.117	0.000	0.000	0.000	0.000
106	A	138	VAL	0	0.052	0.017	16.894	0.001	0.001	0.000	0.000	0.000	0.000
107	A	139	GLY	0	-0.052	-0.025	19.546	0.004	0.004	0.000	0.000	0.000	0.000
108	A	140	ALA	0	-0.081	-0.040	22.871	0.004	0.004	0.000	0.000	0.000	0.000
109	A	141	ILE	0	0.088	0.042	18.130	0.008	0.008	0.000	0.000	0.000	0.000
110	A	142	GLN	0	0.067	0.025	20.131	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	143	ARG	1	0.933	0.970	23.296	0.120	0.120	0.000	0.000	0.000	0.000
112	A	144	TRP	0	0.031	0.020	23.127	0.001	0.001	0.000	0.000	0.000	0.000
113	A	145	LEU	0	0.056	0.039	20.951	0.001	0.001	0.000	0.000	0.000	0.000
114	A	146	LYS	1	0.905	0.950	25.334	0.155	0.155	0.000	0.000	0.000	0.000
115	A	147	GLY	0	-0.051	-0.025	28.026	0.008	0.008	0.000	0.000	0.000	0.000
116	A	148	GLN	0	-0.106	-0.040	27.364	0.009	0.009	0.000	0.000	0.000	0.000
117	A	149	GLY	0	0.005	0.000	29.478	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	150	VAL	0	-0.020	-0.014	24.224	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	151	TYR	0	-0.034	-0.012	26.385	0.012	0.012	0.000	0.000	0.000	0.000
120	A	152	LEU	0	-0.018	-0.007	22.120	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	153	GLY	0	-0.002	0.001	24.876	0.011	0.011	0.000	0.000	0.000	0.000
122	A	154	MET	0	-0.005	-0.016	23.444	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	155	PRO	0	0.038	0.014	19.427	0.007	0.007	0.000	0.000	0.000	0.000
124	A	156	GLY	0	-0.018	-0.010	21.423	0.014	0.014	0.000	0.000	0.000	0.000
125	A	157	CYS	0	-0.048	-0.003	22.788	0.011	0.011	0.000	0.000	0.000	0.000
126	A	158	LEU	0	0.008	-0.001	24.711	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	159	PRO	0	0.104	0.068	27.937	0.009	0.009	0.000	0.000	0.000	0.000
128	A	160	VAL	0	0.023	0.017	30.748	0.004	0.004	0.000	0.000	0.000	0.000
129	A	161	TYR	0	-0.041	-0.066	30.082	0.007	0.007	0.000	0.000	0.000	0.000
130	A	162	ASP	-1	-0.868	-0.916	29.748	-0.067	-0.067	0.000	0.000	0.000	0.000
131	A	163	ALA	0	-0.045	-0.024	32.739	0.003	0.003	0.000	0.000	0.000	0.000
132	A	164	LEU	0	0.007	-0.001	35.067	0.004	0.004	0.000	0.000	0.000	0.000
133	A	165	ALA	0	0.015	0.023	34.425	0.004	0.004	0.000	0.000	0.000	0.000
134	A	166	GLY	0	0.046	0.017	36.514	0.003	0.003	0.000	0.000	0.000	0.000
135	A	167	GLU	-1	-0.966	-1.005	38.826	-0.034	-0.034	0.000	0.000	0.000	0.000
136	A	168	PHE	0	-0.017	-0.031	39.157	0.003	0.003	0.000	0.000	0.000	0.000
137	A	169	ILE	0	-0.062	-0.021	39.541	0.002	0.002	0.000	0.000	0.000	0.000
138	A	170	ARG	1	0.896	0.962	41.004	0.038	0.038	0.000	0.000	0.000	0.000
139	A	171	ALA	0	-0.063	-0.014	44.438	0.001	0.001	0.000	0.000	0.000	0.000
140	A	172	SER	0	0.043	0.016	46.373	0.001	0.001	0.000	0.000	0.000	0.000
141	A	173	GLY	0	0.029	0.025	47.188	0.000	0.000	0.000	0.000	0.000	0.000
142	A	174	VAL	0	-0.073	-0.050	47.597	0.000	0.000	0.000	0.000	0.000	0.000
143	A	175	GLU	-1	-0.804	-0.927	46.538	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	176	ALA	0	0.081	0.065	43.393	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	177	ARG	1	0.989	0.971	42.604	0.010	0.010	0.000	0.000	0.000	0.000
146	A	178	GLN	0	-0.035	-0.013	42.858	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	179	ALA	0	0.020	0.019	40.539	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	180	LEU	0	-0.004	-0.012	37.014	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	181	LEU	0	-0.023	-0.013	38.417	0.000	0.000	0.000	0.000	0.000	0.000
150	A	182	LYS	1	0.905	0.963	37.629	0.036	0.036	0.000	0.000	0.000	0.000
151	A	183	GLN	0	-0.013	-0.012	34.751	0.000	0.000	0.000	0.000	0.000	0.000
152	A	184	GLY	0	0.030	0.012	34.130	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	185	GLN	0	-0.046	-0.027	35.276	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	186	ASP	-1	-0.820	-0.882	32.416	-0.052	-0.052	0.000	0.000	0.000	0.000
155	A	187	ASN	0	0.003	0.007	29.039	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	188	LEU	0	-0.072	-0.015	29.818	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	189	SER	0	-0.008	-0.020	30.666	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	190	SER	0	-0.074	-0.055	26.484	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	191	VAL	0	0.031	0.028	23.670	0.002	0.002	0.000	0.000	0.000	0.000
160	A	192	LYS	1	0.890	0.949	16.826	0.141	0.141	0.000	0.000	0.000	0.000
161	A	193	GLU	-1	-0.737	-0.853	20.162	-0.026	-0.026	0.000	0.000	0.000	0.000
162	A	194	THR	0	-0.110	-0.058	16.928	0.012	0.012	0.000	0.000	0.000	0.000
163	A	195	GLN	0	0.078	0.000	19.252	0.017	0.017	0.000	0.000	0.000	0.000
164	A	196	LYS	1	0.908	0.968	21.766	0.036	0.036	0.000	0.000	0.000	0.000
165	A	197	LYS	1	0.867	0.925	18.126	0.003	0.003	0.000	0.000	0.000	0.000
166	A	198	TRP	0	-0.024	-0.021	18.114	0.001	0.001	0.000	0.000	0.000	0.000
167	A	199	ALA	0	0.083	0.055	24.874	0.001	0.001	0.000	0.000	0.000	0.000
168	A	200	GLU	-1	-0.877	-0.947	27.152	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	201	GLN	0	0.030	0.026	24.568	0.001	0.001	0.000	0.000	0.000	0.000
170	A	202	TYR	0	0.033	-0.011	27.450	0.002	0.002	0.000	0.000	0.000	0.000
171	A	203	LEU	0	0.084	0.036	31.077	0.004	0.004	0.000	0.000	0.000	0.000
172	A	204	LYS	1	0.863	0.923	30.188	0.004	0.004	0.000	0.000	0.000	0.000
173	A	205	ILE	0	-0.065	-0.025	30.018	0.003	0.003	0.000	0.000	0.000	0.000
174	A	206	MET	0	-0.015	0.004	33.945	0.000	0.000	0.000	0.000	0.000	0.000
175	A	207	GLY	0	0.011	-0.002	36.904	0.001	0.001	0.000	0.000	0.000	0.000
176	A	208	LYS	1	0.890	0.959	31.445	0.003	0.003	0.000	0.000	0.000	0.000
177	A	209	ILE	0	-0.082	-0.023	37.269	0.001	0.001	0.000	0.000	0.000	0.000
178	A	210	LEU	0	-0.080	-0.038	40.105	0.000	0.000	0.000	0.000	0.000	0.000
179	A	211	ASP	-1	-0.935	-0.945	40.255	0.002	0.002	0.000	0.000	0.000	0.000
180	A	212	GLN	0	-0.076	-0.042	38.071	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	213	GLY	0	0.115	0.049	42.187	0.001	0.001	0.000	0.000	0.000	0.000
182	A	214	GLU	-1	-0.907	-0.954	41.879	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	215	ASP	-1	-0.927	-0.945	41.706	-0.016	-0.016	0.000	0.000	0.000	0.000
184	A	216	PHE	0	-0.014	0.009	34.364	0.002	0.002	0.000	0.000	0.000	0.000
185	A	217	PRO	0	0.044	0.020	35.543	0.001	0.001	0.000	0.000	0.000	0.000
186	A	218	ALA	0	0.025	0.003	35.592	0.001	0.001	0.000	0.000	0.000	0.000
187	A	219	SER	0	-0.008	-0.009	36.539	0.000	0.000	0.000	0.000	0.000	0.000
188	A	220	GLU	-1	-0.747	-0.865	32.059	0.004	0.004	0.000	0.000	0.000	0.000
189	A	221	MET	0	0.006	0.015	31.543	0.001	0.001	0.000	0.000	0.000	0.000
190	A	222	THR	0	-0.035	-0.023	31.686	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	223	ARG	1	0.798	0.886	28.739	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	224	ILE	0	0.001	-0.017	26.211	0.005	0.005	0.000	0.000	0.000	0.000
193	A	225	ALA	0	0.043	0.032	27.576	0.000	0.000	0.000	0.000	0.000	0.000
194	A	226	ARG	1	0.925	0.974	28.778	0.003	0.003	0.000	0.000	0.000	0.000
195	A	227	LEU	0	-0.020	-0.002	25.832	0.002	0.002	0.000	0.000	0.000	0.000
196	A	228	ILE	0	0.037	0.018	23.139	0.008	0.008	0.000	0.000	0.000	0.000
197	A	229	GLU	-1	-0.916	-0.948	24.327	-0.019	-0.019	0.000	0.000	0.000	0.000
198	A	230	LYS	1	0.835	0.900	25.836	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	231	ASN	0	0.042	0.038	20.518	0.003	0.003	0.000	0.000	0.000	0.000
200	A	232	LYS	1	0.943	0.988	21.717	-0.050	-0.050	0.000	0.000	0.000	0.000
201	A	233	MET	0	-0.081	-0.043	19.728	0.003	0.003	0.000	0.000	0.000	0.000
202	A	234	SER	0	0.015	0.007	14.222	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	235	ASP	-1	-0.714	-0.861	13.033	-0.078	-0.078	0.000	0.000	0.000	0.000
204	A	236	GLY	0	-0.003	0.011	13.455	-0.024	-0.024	0.000	0.000	0.000	0.000
205	A	237	LYS	1	0.944	0.964	14.106	-0.144	-0.144	0.000	0.000	0.000	0.000
206	A	238	LYS	1	0.944	0.971	17.279	0.003	0.003	0.000	0.000	0.000	0.000
207	A	239	GLU	-1	-0.783	-0.867	15.875	-0.118	-0.118	0.000	0.000	0.000	0.000
208	A	240	GLU	-1	-0.887	-0.940	17.268	0.005	0.005	0.000	0.000	0.000	0.000
209	A	241	LEU	0	-0.075	-0.040	19.620	0.002	0.002	0.000	0.000	0.000	0.000
210	A	242	GLN	0	0.019	0.011	20.617	0.000	0.000	0.000	0.000	0.000	0.000
211	A	243	LYS	1	0.866	0.928	17.004	0.110	0.110	0.000	0.000	0.000	0.000
212	A	244	SER	0	0.016	-0.010	22.838	0.001	0.001	0.000	0.000	0.000	0.000
213	A	245	LEU	0	-0.097	-0.046	25.367	0.002	0.002	0.000	0.000	0.000	0.000
214	A	246	ASN	0	0.050	0.004	23.140	0.004	0.004	0.000	0.000	0.000	0.000
215	A	247	ILE	0	-0.042	-0.001	25.157	0.001	0.001	0.000	0.000	0.000	0.000
216	A	248	LEU	0	0.007	-0.018	28.668	0.002	0.002	0.000	0.000	0.000	0.000
217	A	249	THR	0	-0.093	-0.051	30.220	0.001	0.001	0.000	0.000	0.000	0.000
218	A	250	ALA	0	0.004	0.009	31.821	0.000	0.000	0.000	0.000	0.000	0.000
219	A	251	PHE	0	-0.008	-0.012	32.372	0.002	0.002	0.000	0.000	0.000	0.000
220	A	252	GLN	0	-0.018	-0.009	35.245	0.005	0.005	0.000	0.000	0.000	0.000
221	A	253	LYS	1	0.878	0.916	37.136	0.016	0.016	0.000	0.000	0.000	0.000
222	A	254	LYS	1	0.947	0.992	39.163	0.047	0.047	0.000	0.000	0.000	0.000
223	A	255	GLY	0	-0.002	0.002	41.188	0.000	0.000	0.000	0.000	0.000	0.000
224	A	256	ALA	0	0.020	0.010	44.272	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:VAL)